! Pwscf input file created with ciftopw.py ! Compound: NaClO2 &control calculation = 'bands' prefix = 'NaClO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7017815286627496 celldm(2) = 1.0000000000000000 celldm(3) = 1.4020199133704121 celldm(4) = 0.3244343609924772 celldm(5) = 0.3244343609924772 celldm(6) = 0.0214280427870468 nat = 8 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 362 0.00000000 0.00000000 0.00000000 1.0 0.01001860 0.01001860 0.00455710 1.0 0.02003720 0.02003720 0.00911419 1.0 0.03005580 0.03005580 0.01367129 1.0 0.04007440 0.04007440 0.01822838 1.0 0.05009300 0.05009300 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